4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide

C25H26ClFN4O3 — CID 158023636

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide
SMILESCC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C#N)cn1)CC2
InChIInChI=1S/C25H26ClFN4O3/c1-16-11-24(31-22(32)15-34-19-4-5-20(26)21(27)10-19)6-8-25(16,9-7-24)23(33)30-14-18-3-2-17(12-28)13-29-18/h2-5,10,13,16H,6-9,11,14-15H2,1H3,(H,30,33)(H,31,32)
InChIKeyARBUDVMNGFMNRR-UHFFFAOYSA-N
MW484.96 g/mol
LogP3.90
Rot. Bonds7

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide (PubChem CID 158023636) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide
PubChem CID158023636
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide
SMILESCC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C#N)cn1)CC2
InChIInChI=1S/C25H26ClFN4O3/c1-16-11-24(31-22(32)15-34-19-4-5-20(26)21(27)10-19)6-8-25(16,9-7-24)23(33)30-14-18-3-2-17(12-28)13-29-18/h2-5,10,13,16H,6-9,11,14-15H2,1H3,(H,30,33)(H,31,32)
InChIKeyARBUDVMNGFMNRR-UHFFFAOYSA-N
XLogP3.90
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
CID 11698697
Adamantane ether 21
CID 23646491
(3R)-3-[[(2R)-2-[[2-(4-chloro-2-fluorophenoxy)-2-methylpropanoyl]amino]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455561
(3R)-3-[[(2R)-2-[[2-(4-chloro-2-fluorophenoxy)acetyl]amino]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455565
2-(4-chlorophenoxy)-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58921039
1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide
CID 69206433
2-(4-Chloro-3-fluorophenoxy)-2-[4-[[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 132090828
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 132090990
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 132090997
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 132090998
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 132090999
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 132091011

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide (CID 158023636) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide is CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C#N)cn1)CC2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is ARBUDVMNGFMNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-16-11-24(31-22(32)15-34-19-4-5-20(26)21(27)10-19)6-8-25(16,9-7-24)23(33)30-14-18-3-2-17(12-28)13-29-18/h2-5,10,13,16H,6-9,11,14-15H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 484.96 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 158023636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).